(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid

C17H21ClN2O5 — CID 71461138

IUPAC(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H21ClN2O5/c1-2-15(21)19-10-6-5-9-14(16(22)23)20-17(24)25-11-12-7-3-4-8-13(12)18/h2-4,7-8,14H,1,5-6,9-11H2,(H,19,21)(H,20,24)(H,22,23)/t14-/m0/s1
InChIKeyQVCWIYHEXCIUPU-AWEZNQCLSA-N
MW368.82 g/mol
LogP2.49
Rot. Bonds10

About (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid

(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid (PubChem CID 71461138) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
PubChem CID71461138
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H21ClN2O5/c1-2-15(21)19-10-6-5-9-14(16(22)23)20-17(24)25-11-12-7-3-4-8-13(12)18/h2-4,7-8,14H,1,5-6,9-11H2,(H,19,21)(H,20,24)(H,22,23)/t14-/m0/s1
InChIKeyQVCWIYHEXCIUPU-AWEZNQCLSA-N
XLogP2.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid (CID 71461138) is (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid?
The InChIKey is QVCWIYHEXCIUPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-2-15(21)19-10-6-5-9-14(16(22)23)20-17(24)25-11-12-7-3-4-8-13(12)18/h2-4,7-8,14H,1,5-6,9-11H2,(H,19,21)(H,20,24)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid?
(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid has a molecular weight of 368.82 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 71461138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).